bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride

C54H78Cl2P2Zr2-2 — CID 21096379

About bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride

bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (PubChem CID 21096379) has the molecular formula C54H78Cl2P2Zr2-2 and a molecular weight of 1042.52 g/mol. Its IUPAC name is bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.

Molecular Properties

• Compound Name: bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
• PubChem CID: 21096379
• Molecular Formula: C54H78Cl2P2Zr2-2
• Molecular Weight: 1042.52 g/mol
• Exact Mass: 1038.31
• IUPAC Name: bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
• SMILES: CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCC(C)C1=[C-]CC=C1.CCCC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2]
• InChI: InChI=1S/2C17H24P.2C10H15.2ClH.2Zr/c2*1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;2*1-3-6-9(2)10-7-4-5-8-10;;;;/h2*7-14H,5-6H2,1-4H3;2*4,7,9H,3,5-6H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
• InChIKey: KGZGVCJEWOPRGN-UHFFFAOYSA-L
• XLogP: 10.75
• TPSA: 0.00 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.52
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?

The IUPAC name of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (CID 21096379) is bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.

What is the SMILES notation for bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?

The canonical SMILES for bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCC(C)P(c1cc2ccccc2[cH-]1)C(C)CC.CCCC(C)C1=[C-]CC=C1.CCCC(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2].[Zr+2].

What is the InChIKey of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?

The InChIKey is KGZGVCJEWOPRGN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H24P.2C10H15.2ClH.2Zr/c2*1-5-13(3)18(14(4)6-2)17-11-15-9-7-8-10-16(15)12-17;2*1-3-6-9(2)10-7-4-5-8-10;;;;/h2*7-14H,5-6H2,1-4H3;2*4,7,9H,3,5-6H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2.

What are the key properties of bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?

bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride has a molecular weight of 1042.52 g/mol, XLogP of 10.75, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(di(butan-2-yl)-(1H-inden-1-id-2-yl)phosphane);bis(2-pentan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is sourced from PubChem (CID 21096379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).